N-(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)-4-chloro-N-(2-methoxyethyl)butanamide

• ChemBase编号: 232771
• 分子式: C14H23ClN4O4
• 平均质量: 346.80982
• 单一同位素质量: 346.14078292
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCC)N)N(C(=O)CCCCl)CCOC
• Canonical SMILES: COCCN(c1c(=O)[nH]c(=O)n(c1N)CCC)C(=O)CCCCl
• InChI: InChI=1S/C14H23ClN4O4/c1-3-7-19-12(16)11(13(21)17-14(19)22)18(8-9-23-2)10(20)5-4-6-15/h3-9,16H2,1-2H3,(H,17,21,22)
• InChIKey: PZAOZKWUZDNBTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)-4-chloro-N-(2-methoxyethyl)butanamide
• IUPAC传统名: N-(6-amino-2,4-dioxo-1-propyl-3H-pyrimidin-5-yl)-4-chloro-N-(2-methoxyethyl)butanamide
• 别名: N-(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)-4-chloro-N-(2-methoxyethyl)butanamide

登记号

• MDL号: MFCD05263178
• PubChem SID: 164288681
• PubChem CID: 2113342

理论计算性质

• Acid pKa: 8.950518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07920524
• LogD (pH = 7.4): -0.09084311
• Log P: -0.078924276
• 摩尔折射率: 96.2911 cm^3
• 极化性: 32.991642 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.024

产品相关信息

• 纯度: 95%